N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethylamino]ethyl-ethylamino]-3-pyridinyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide

C47H57N11O7 — CID 134473188

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethylamino]ethyl-ethylamino]-3-pyridinyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethylamino]ethyl-ethylamino]-3-pyridinyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide (PubChem CID 134473188) has the molecular formula C47H57N11O7 and a molecular weight of 888.04 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethylamino]ethyl-ethylamino]-3-pyridinyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethylamino]ethyl-ethylamino]-3-pyridinyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide
• PubChem CID: 134473188
• Molecular Formula: C47H57N11O7
• Molecular Weight: 888.04 g/mol
• Exact Mass: 887.44
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethylamino]ethyl-ethylamino]-3-pyridinyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide
• SMILES: [H]/N=C/c1c(NC(C)C)cc(-c2ccc(N(CC)CCNCCNC(=O)CCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nc2)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O
• InChI: InChI=1S/C47H57N11O7/c1-6-57(20-19-49-17-18-51-40(59)11-8-16-50-36-10-7-9-32-42(36)47(65)58(46(32)64)38-13-15-41(60)56-45(38)63)39-14-12-30(25-52-39)31-22-33(34(24-48)37(23-31)54-27(2)3)43(61)53-26-35-28(4)21-29(5)55-44(35)62/h7,9-10,12,14,21-25,27,38,48-50,54H,6,8,11,13,15-20,26H2,1-5H3,(H,51,59)(H,53,61)(H,55,62)(H,56,60,63)/b48-24+
• InChIKey: HAGXZWBJIPUAIS-KIARFDLBSA-N
• XLogP: 3.63
• TPSA: 250.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.04
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethylamino]ethyl-ethylamino]-3-pyridinyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethylamino]ethyl-ethylamino]-3-pyridinyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide (CID 134473188) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethylamino]ethyl-ethylamino]-3-pyridinyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethylamino]ethyl-ethylamino]-3-pyridinyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethylamino]ethyl-ethylamino]-3-pyridinyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide is [H]/N=C/c1c(NC(C)C)cc(-c2ccc(N(CC)CCNCCNC(=O)CCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nc2)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethylamino]ethyl-ethylamino]-3-pyridinyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide?

The InChIKey is HAGXZWBJIPUAIS-KIARFDLBSA-N. The full InChI is InChI=1S/C47H57N11O7/c1-6-57(20-19-49-17-18-51-40(59)11-8-16-50-36-10-7-9-32-42(36)47(65)58(46(32)64)38-13-15-41(60)56-45(38)63)39-14-12-30(25-52-39)31-22-33(34(24-48)37(23-31)54-27(2)3)43(61)53-26-35-28(4)21-29(5)55-44(35)62/h7,9-10,12,14,21-25,27,38,48-50,54H,6,8,11,13,15-20,26H2,1-5H3,(H,51,59)(H,53,61)(H,55,62)(H,56,60,63)/b48-24+.

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethylamino]ethyl-ethylamino]-3-pyridinyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethylamino]ethyl-ethylamino]-3-pyridinyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide has a molecular weight of 888.04 g/mol, XLogP of 3.63, 21 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethylamino]ethyl-ethylamino]-3-pyridinyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide is sourced from PubChem (CID 134473188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).